Integrated untargeted metabolomics, network pharmacology and molecular docking of per sea americana seed metabolites for potential anti-breast cancer activity.
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Date
2026
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Busitema University
Abstract
Introduction: Breast cancer remains one of the leading causes of morbidity and mortality among women worldwide despite advances in conventional therapies such as chemotherapy, radiotherapy, and surgery. These treatments are often associated with adverse side effects, drug resistance, and high costs, particularly in low-resource settings. Natural products have emerged as promising alternatives due to their accessibility, lower toxicity, and diverse bioactive compounds. Persea americana (avocado) seeds contain phytochemicals with reported anti-inflammatory, antioxidant, and antiproliferative properties; however, the specific bioactive metabolites responsible for its anti-breast cancer effects and their molecular mechanisms of action remain insufficiently understood.
Objective: This study aimed to profile phytochemicals present in Persea americana seed extract and establish their potential anticancer mechanisms against breast cancer using metabolomic, network pharmacology, and in silico approaches.
Methodology: Fresh Persea americana seeds were collected, authenticated, dried, pulverized, and extracted using 80% methanol. Phytochemical profiling was performed using UHPLCQ-TOF-MS/MS analysis coupled with GNPS molecular networking for metabolite annotation and compound identification. Identified phytochemicals were subjected to target prediction using SwissTargetPrediction and SwissADME databases, while breast cancer-related targets were obtained from GeneCards, OMIM, and DisGeNET databases. Compound–target and protein–protein interaction networks were constructed using Cytoscape and STRING databases, respectively. Finally, Molecular docking studies using AutoDock Vina were conducted to evaluate ligand–protein binding interactions.
Results: Untargeted metabolomic profiling revealed 205 phytochemicals belonging to major chemical classes including phenolic compounds, terpenoids, alkaloids, fatty acids, flavonoids and glycosides. Network pharmacology analysis identified 38 intersecting targets associated with breast cancer and identified ERBB2, EGFR, PIK3CA, PTPN11 and CTNNB1 as hub genes from Cytoscape involved in tumour proliferation, apoptosis.
Functional analysis demonstrated that these targets were significantly involved in cancer-related biological processes and signalling pathways including P13K-Akt and EGFR as the most important KEGG pathways. Molecular docking analysis showed that several identified metabolites exhibited strong binding affinities toward key therapeutic targets, suggesting potential anticancer activity.
Conclusion: This study provides a systematic framework for identifying bioactive phytochemicals from Persea americana seeds and elucidating their multi-target anticancer mechanisms against breast cancer. The integration of metabolomics, network pharmacology, and molecular docking may contribute to the discovery of novel plant-based therapeutic candidates and advance the development of effective, low-toxicity alternatives for breast cancer treatment.
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Undergraduate research report
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Citation
Nadunga, A. (2026). Integrated untargeted metabolomics, network pharmacology and molecular docking of per sea americana seed metabolites for potential anti-breast cancer activity. [Unpublished undergraduate research report]. Busitema University.